9-(cyclopropylmethyl)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 373186
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2nc(sc2)CC)C)CC1)CC1CC1
• Canonical SMILES: CCc1scc(n1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C20H32N4OS/c1-3-18-21-17(14-26-18)13-23-11-10-22(2)20(15-23)7-6-19(25)24(9-8-20)12-16-4-5-16/h14,16H,3-13,15H2,1-2H3
• InChIKey: OOVGUAKWNFSNQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2711307
• LogD (pH = 7.4): 0.47688165
• Log P: 1.622242
• 摩尔折射率: 105.9574 cm^3
• 极化性: 41.402084 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5